Geometry & MOs

Info

ID:	73319
PubChem CID:	48417417
Reduced:	SO2N5H9C16 (1)
Stoich.:	AB2C5D9E16 (1)
Weight, g/mol:	316.045253
ΔH_f, kcal/mol:	91.36
Dipole, Da:	5.61
IP(EA), eV:	-9.38(-1.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[4-(1,3-dithiolan-2-yl)benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC=C2C(=C1)N=C(S2)C3=CC=C(O3)C(=O)N4C(=C(C=N4)C#N)N

DOS

IR

Vibrations